ethyl 2-chloro-2-(4-cyclohexyl-3-fluoro-5-methylphenyl)acetate

C17H22ClFO2 — CID 21454158

IUPACethyl 2-chloro-2-(4-cyclohexyl-3-fluoro-5-methylphenyl)acetate
SMILESCCOC(=O)C(Cl)c1cc(C)c(C2CCCCC2)c(F)c1
InChIInChI=1S/C17H22ClFO2/c1-3-21-17(20)16(18)13-9-11(2)15(14(19)10-13)12-7-5-4-6-8-12/h9-10,12,16H,3-8H2,1-2H3
InChIKeySMHJNCJPPYVTKV-UHFFFAOYSA-N
MW312.81 g/mol
LogP5.02
Rot. Bonds4

About ethyl 2-chloro-2-(4-cyclohexyl-3-fluoro-5-methylphenyl)acetate

ethyl 2-chloro-2-(4-cyclohexyl-3-fluoro-5-methylphenyl)acetate (PubChem CID 21454158) has the molecular formula C17H22ClFO2 and a molecular weight of 312.81 g/mol. Its IUPAC name is ethyl 2-chloro-2-(4-cyclohexyl-3-fluoro-5-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-chloro-2-(4-cyclohexyl-3-fluoro-5-methylphenyl)acetate
PubChem CID21454158
Molecular FormulaC17H22ClFO2
Molecular Weight312.81 g/mol
Exact Mass312.13
IUPAC Nameethyl 2-chloro-2-(4-cyclohexyl-3-fluoro-5-methylphenyl)acetate
SMILESCCOC(=O)C(Cl)c1cc(C)c(C2CCCCC2)c(F)c1
InChIInChI=1S/C17H22ClFO2/c1-3-21-17(20)16(18)13-9-11(2)15(14(19)10-13)12-7-5-4-6-8-12/h9-10,12,16H,3-8H2,1-2H3
InChIKeySMHJNCJPPYVTKV-UHFFFAOYSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.81
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-2-[4-cyclohexyl-3-hydroxy-5-(trifluoromethyl)phenyl]acetate
CID 21454141
ethyl 2-chloro-2-(3,5-difluorophenyl)acetate
CID 106531981
ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate
CID 116863125
ethyl 2-[4-(2,4-difluoro-6-methylphenyl)cyclohexyl]acetate
CID 150550402
ethyl 2-(4-bromo-3-fluorophenyl)-2-(cyclohexylamino)acetate
CID 81431210
ethyl 2-chloro-2-(2,4-difluorophenyl)acetate
CID 62224736
2-cyclohexyl-5,6-dihydroxy-3-methylbenzoic acid
CID 87860561
2-chloro-2-(4-cyclohexyl-3-methylphenyl)acetic acid
CID 21454143
ethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate
CID 116863120
ethyl 2-chloro-2-(3-methylphenyl)acetate
CID 22600133
ethyl 2-(cyclopropylamino)-2-(3,4,5-trifluorophenyl)acetate
CID 55147934
ethyl 2-(4-chloro-2-fluorophenyl)-2-(cyclohexylamino)acetate
CID 114843746

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-(4-cyclohexyl-3-fluoro-5-methylphenyl)acetate?
The IUPAC name of ethyl 2-chloro-2-(4-cyclohexyl-3-fluoro-5-methylphenyl)acetate (CID 21454158) is ethyl 2-chloro-2-(4-cyclohexyl-3-fluoro-5-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-chloro-2-(4-cyclohexyl-3-fluoro-5-methylphenyl)acetate?
The canonical SMILES for ethyl 2-chloro-2-(4-cyclohexyl-3-fluoro-5-methylphenyl)acetate is CCOC(=O)C(Cl)c1cc(C)c(C2CCCCC2)c(F)c1.
What is the InChIKey of ethyl 2-chloro-2-(4-cyclohexyl-3-fluoro-5-methylphenyl)acetate?
The InChIKey is SMHJNCJPPYVTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFO2/c1-3-21-17(20)16(18)13-9-11(2)15(14(19)10-13)12-7-5-4-6-8-12/h9-10,12,16H,3-8H2,1-2H3.
What are the key properties of ethyl 2-chloro-2-(4-cyclohexyl-3-fluoro-5-methylphenyl)acetate?
ethyl 2-chloro-2-(4-cyclohexyl-3-fluoro-5-methylphenyl)acetate has a molecular weight of 312.81 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-(4-cyclohexyl-3-fluoro-5-methylphenyl)acetate is sourced from PubChem (CID 21454158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).